(1S,6R)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid hydrochloride

• ChemBase ID: 239240
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: [C@]12(C[C@@H]1CCNC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@@]12CNCC[C@H]2C1.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c9-6(10)7-3-5(7)1-2-8-4-7;/h5,8H,1-4H2,(H,9,10);1H/t5-,7+;/m0./s1
• InChIKey: FMPBLESGLOIVEL-VOLNJMMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,6R)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid hydrochloride
• Synonyms: (1S,6R)-3-azabicyclo[4.1.0]heptane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378699
• PubChem SID: 164295150
• PubChem CID: 71756356

CALCULATED PROPERTIES

• Acid pKa: 3.585177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5048733
• LogD (pH = 7.4): -2.5010948
• Log P: -2.5008595
• Molar Refractivity: 35.5677 cm^3
• Polarizability: 14.237042 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.444

Product Information

• Purity: 95%